Related papers: Atomic and electronic structure of graphene oxide/…
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with…
Environmentally-benign high-performance graphene oxide (GO)/alginate-based absorbents were prepared to eliminate acridine orange selected as a typical dye. Characterizations demonstrated GO well encapsulated and its promotion of pore…
Copper-graphene composite (CGC) conductors are widely considered as a potential alternative to pure copper (Cu). Yet, the effect of graphene (Gr) on the electrical conductivity of CGCs remains elusive, and their electrical performance is…
We investigate the effect of oxygen-oxygen hopping on the three-band copper-oxide model relevant to high-$T_c$ cuprates, finding that the physics is changed only slightly as the oxygen-oxygen hopping is varied. The location of the…
We study the formation of epitaxial graphene on Ru(0001) using fast x-ray photoelectron spectroscopy during the growth process. The assignment of different C 1s and Ru 3d core level components and their evolution during the growth process…
We have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold near-linear and four-fold square-planar…
Graphene oxide (GO) is reduced by Joule heating using in-situ transmission electron microscopy (TEM). The approach allows the simultaneous study of GO conductivity by electrical measurements and of its composition and structural properties…
The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are…
Cu$_2$Se is a mixed ionic-electronic conductor with outstanding thermoelectric performance originally envisioned for space missions. Applications were discontinued due to material instability, where elemental Cu grows at the electrode…
The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…
In this work a simple approach to transform MoS$_2$ from its metallic (1T' to semiconductor 2H) character via gold nanoparticle surface decoration of a MoS$_2$ graphene oxide (rGO) nanocomposite is proposed. The possible mechanism to this…
Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…
Graphene oxide (GO) is one of chemically modified graphenes and has been extensively studied worldwide. A monolayer sheet of GO which is chemically produced in solution can be deposited on various substrates. We have proved that use of…
Graphene epoxide, with oxygen atoms lining up on pristine graphene sheets, is investigated theoretically in this Letter. Two distinct phases: metastable clamped and unzipped structures are unveiled in consistence with experiments. In the…
Experimental evidences have shown that graphene oxide (GO) can be impermeable to liquids, vapors and gases, while it allows a fast permeation of water molecules. The understanding of filtration mechanisms came mostly from studies dedicated…
The moir\'e superstructure of graphene grown on metals can drive the assembly of molecular architectures, as iron-phthalocyanine (FePc) molecules, allowing for the production of artificial molecular configurations. A detailed analysis of…
The development of high-performing sensing materials, able to detect ppb-trace concentrations of volatile organic compounds at low temperatures, is required for the development of next-generation miniaturized wireless sensors. Here, we…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…